4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid

C79H78N12O42S8 — CID 159037275

IUPAC4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)CO)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)O)c2c1O
InChIInChI=1S/C45H50N6O26S4.C34H28N6O16S4/c1-76-29-11-18(3-7-22(29)48-50-24-9-5-20-31(78(64,65)66)13-33(80(70,71)72)37(35(20)39(24)56)46-15-26(53)41(58)43(60)28(55)17-52)19-4-8-23(30(12-19)77-2)49-51-25-10-6-21-32(79(67,68)69)14-34(81(73,74)75)38(36(21)40(25)57)47-16-27(54)42(59)44(61)45(62)63;1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,26-28,41-47,52-63H,15-17H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75);3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b50-48+,51-49+;39-37+,40-38+
InChIKeyJVPMHBAPVGVMIE-ZHDXCDRVSA-N
MW2124.07 g/mol
LogP6.63
Rot. Bonds35

About 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid (PubChem CID 159037275) has the molecular formula C79H78N12O42S8 and a molecular weight of 2124.07 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid
PubChem CID159037275
Molecular FormulaC79H78N12O42S8
Molecular Weight2124.07 g/mol
Exact Mass2122.21
IUPAC Name4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid
SMILESCOc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)CO)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)O)c2c1O
InChIInChI=1S/C45H50N6O26S4.C34H28N6O16S4/c1-76-29-11-18(3-7-22(29)48-50-24-9-5-20-31(78(64,65)66)13-33(80(70,71)72)37(35(20)39(24)56)46-15-26(53)41(58)43(60)28(55)17-52)19-4-8-23(30(12-19)77-2)49-51-25-10-6-21-32(79(67,68)69)14-34(81(73,74)75)38(36(21)40(25)57)47-16-27(54)42(59)44(61)45(62)63;1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,26-28,41-47,52-63H,15-17H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75);3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b50-48+,51-49+;39-37+,40-38+
InChIKeyJVPMHBAPVGVMIE-ZHDXCDRVSA-N
XLogP6.63
TPSA930.08 Ų
H-Bond Donors26
H-Bond Acceptors46
Rotatable Bonds35
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002124.07
LogP ≤ 56.63
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid with MolForge

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Related Compounds

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 159048827
3-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 136814817
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 137262333
4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 155428891
5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 170530788
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
sodium 7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135422070
4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 10010648
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 172570615
CID 170845335
CID 170845335
2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium
CID 135814555

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid (CID 159037275) is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid is COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)CO)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(NCC(O)C(O)C(O)C(O)O)c2c1O.
What is the InChIKey of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid?
The InChIKey is JVPMHBAPVGVMIE-ZHDXCDRVSA-N. The full InChI is InChI=1S/C45H50N6O26S4.C34H28N6O16S4/c1-76-29-11-18(3-7-22(29)48-50-24-9-5-20-31(78(64,65)66)13-33(80(70,71)72)37(35(20)39(24)56)46-15-26(53)41(58)43(60)28(55)17-52)19-4-8-23(30(12-19)77-2)49-51-25-10-6-21-32(79(67,68)69)14-34(81(73,74)75)38(36(21)40(25)57)47-16-27(54)42(59)44(61)45(62)63;1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,26-28,41-47,52-63H,15-17H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75);3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b50-48+,51-49+;39-37+,40-38+.
What are the key properties of 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid?
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid has a molecular weight of 2124.07 g/mol, XLogP of 6.63, 35 rotatable bonds, 26 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid;5-hydroxy-6-[[4-[4-[[1-hydroxy-8-(2,3,4,5,5-pentahydroxypentylamino)-5,7-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-(2,3,4,5,6-pentahydroxyhexylamino)naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 159037275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).